methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate

C12H17ClFN3O2 — CID 89401979

IUPACmethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3O2/c1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10/h6,8H,5H2,1-4H3,(H,15,16,17)
InChIKeyCDCMMAPJTHADCY-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.66
Rot. Bonds4

About methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate

methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate (PubChem CID 89401979) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
PubChem CID89401979
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3O2/c1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10/h6,8H,5H2,1-4H3,(H,15,16,17)
InChIKeyCDCMMAPJTHADCY-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate with MolForge

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Related Compounds

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
CID 123367991
2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739
ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 144524146
[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol
CID 86714791
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
CID 79081259
2-chloro-5-fluoro-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79081841
methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
CID 87138080
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanamide
CID 79081460
2-chloro-5-fluoro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 79080884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate (CID 89401979) is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
The InChIKey is CDCMMAPJTHADCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O2/c1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10/h6,8H,5H2,1-4H3,(H,15,16,17).
What are the key properties of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate?
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate has a molecular weight of 289.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 89401979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).